Interaction Models and Molecular Simulation Systems of Steel–Organic Friction Modifier Interfaces
Interaction Models and Molecular Simulation Systems of Steel–Organic Friction Modifier Interfaces
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DOI：
10.1007/s11249-020-01384-9
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发表时间：
2021-01
影响因子：
3.2
通讯作者：
A. Pominov;Johannes Müller-Hillebrand;Johannes Träg;D. Zahn
中科院分区：
文献类型：
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作者：
A. Pominov;Johannes Müller-Hillebrand;Johannes Träg;D. Zahn
介绍了润滑油中使用的有机摩擦改进剂 (OFM) 添加剂的基于从头算的基准测试和分子力学模型的改进。我们发现广义琥珀力场 (GAFF2) 似乎非常适合模拟由脂肪酸调节的油钢界面。然而，需要明确的改进来描述脂肪酸甘油酯与钢表面的相互作用，因此将其实施到我们的 OilF 力场套件中。除了分析单个 OFM 分子与钢的关联之外，我们还提出了一个系统方案，用于通过分子动力学模拟阐明添加剂薄膜与油-赤铁矿界面的关联。在此基础上，提出了密集OFM的“饱和”界面模型。 图解摘要
Ab-initio based benchmarking and improvements of molecular mechanics models for organic friction modifier (OFM) additives used in lubricants are presented. We found the generalized amber force field (GAFF2) appears well suited to model oil-steel interfaces moderated by fatty acids. However, explicit refinements are needed for describing the interactions of fatty acid glycerol esters with steel surfaces and were thus implemented into our OilF force field suite. Apart from analyzing single OFM molecule association to steel, we present a systematic scheme for elucidating the association of additive films to oil-hematite interfaces from molecular dynamics simulations. On this basis, ‘saturated’ interface models of densely packed OFMs are suggested.Graphic Abstract